5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile

C32H25BCl3F2N5O3 — CID 157398754

IUPAC5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile
SMILESCc1nc2cccc(Cl)c2nc1-c1cccc(F)c1.Cc1nc2cccc(Cl)c2nc1Cl.N#CCO.OB(O)c1cccc(F)c1
InChIInChI=1S/C15H10ClFN2.C9H6Cl2N2.C6H6BFO2.C2H3NO/c1-9-14(10-4-2-5-11(17)8-10)19-15-12(16)6-3-7-13(15)18-9;1-5-9(11)13-8-6(10)3-2-4-7(8)12-5;8-6-3-1-2-5(4-6)7(9)10;3-1-2-4/h2-8H,1H3;2-4H,1H3;1-4,9-10H;4H,2H2
InChIKeyBMWWYVSROSUHDD-UHFFFAOYSA-N
MW682.75 g/mol
LogP6.65
Rot. Bonds2

About 5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile

5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile (PubChem CID 157398754) has the molecular formula C32H25BCl3F2N5O3 and a molecular weight of 682.75 g/mol. Its IUPAC name is 5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile.

Molecular Properties

Compound Name5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile
PubChem CID157398754
Molecular FormulaC32H25BCl3F2N5O3
Molecular Weight682.75 g/mol
Exact Mass681.11
IUPAC Name5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile
SMILESCc1nc2cccc(Cl)c2nc1-c1cccc(F)c1.Cc1nc2cccc(Cl)c2nc1Cl.N#CCO.OB(O)c1cccc(F)c1
InChIInChI=1S/C15H10ClFN2.C9H6Cl2N2.C6H6BFO2.C2H3NO/c1-9-14(10-4-2-5-11(17)8-10)19-15-12(16)6-3-7-13(15)18-9;1-5-9(11)13-8-6(10)3-2-4-7(8)12-5;8-6-3-1-2-5(4-6)7(9)10;3-1-2-4/h2-8H,1H3;2-4H,1H3;1-4,9-10H;4H,2H2
InChIKeyBMWWYVSROSUHDD-UHFFFAOYSA-N
XLogP6.65
TPSA136.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile?
The IUPAC name of 5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile (CID 157398754) is 5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile.
What is the SMILES notation for 5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile?
The canonical SMILES for 5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile is Cc1nc2cccc(Cl)c2nc1-c1cccc(F)c1.Cc1nc2cccc(Cl)c2nc1Cl.N#CCO.OB(O)c1cccc(F)c1.
What is the InChIKey of 5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile?
The InChIKey is BMWWYVSROSUHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2.C9H6Cl2N2.C6H6BFO2.C2H3NO/c1-9-14(10-4-2-5-11(17)8-10)19-15-12(16)6-3-7-13(15)18-9;1-5-9(11)13-8-6(10)3-2-4-7(8)12-5;8-6-3-1-2-5(4-6)7(9)10;3-1-2-4/h2-8H,1H3;2-4H,1H3;1-4,9-10H;4H,2H2.
What are the key properties of 5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile?
5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile has a molecular weight of 682.75 g/mol, XLogP of 6.65, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile is sourced from PubChem (CID 157398754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).